CID 9816910

4-hydroxyatomoxetine

Structural Information

Molecular Formula
C17H21NO2
SMILES
CC1=C(C=CC(=C1)O)O[C@H](CCNC)C2=CC=CC=C2
InChI
InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1
InChIKey
PPXQPRLGNSJNJM-QGZVFWFLSA-N
Compound name
3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

105
Patents

271.15723 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.16451 164.5
[M+Na]+ 294.14645 169.9
[M-H]- 270.14995 169.6
[M+NH4]+ 289.19105 179.7
[M+K]+ 310.12039 166.0
[M+H-H2O]+ 254.15449 156.6
[M+HCOO]- 316.15543 186.8
[M+CH3COO]- 330.17108 200.6
[M+Na-2H]- 292.13190 168.1
[M]+ 271.15668 165.0
[M]- 271.15778 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe